From owner-chemistry@ccl.net Tue Apr 7 04:52:01 2009 From: "Marcel Swart marcel.swart=icrea.es" To: CCL Subject: CCL:G: Iodine basis set Message-Id: <-39021-090407042021-25631-QQy4IEwT9EjYoHn+quN3Bw ~~ server.ccl.net> X-Original-From: Marcel Swart Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Tue, 7 Apr 2009 10:18:37 +0200 MIME-Version: 1.0 Sent to CCL by: Marcel Swart [marcel.swart(_)icrea.es] Go to http://bse.pnl.gov/bse where you can select iodine and see which basis sets are available for it, and then choose one of them. Quoting "aps1968##googlemail.com" : > > Sent to CCL by: aps1968/./googlemail.com > Dear colleagues, > > I want to perform a geometry optimization in Gaussian 03 (HF, B3LYP) > of certain molecules containing > Iodine, using basis set TZVP. It appears that Iodine is not included. > What can I do? > Cheers, > Andrzej =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA researcher at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart^^^icrea.es marcel.swart^^^udg.edu web http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372 http://iqc.udg.edu/~marcel =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D From owner-chemistry@ccl.net Tue Apr 7 07:25:00 2009 From: "Andreea B abalaceanu^-^yahoo.com" To: CCL Subject: CCL:G: PBC NMR calculation G03 Message-Id: <-39022-090407045400-28480-4gWRgmCBOB/1Vwmj+bPcIA],[server.ccl.net> X-Original-From: "Andreea B" Date: Tue, 7 Apr 2009 04:53:54 -0400 Sent to CCL by: "Andreea B" [abalaceanu*|*yahoo.com] Dear CCL members, After a succesful optimization of a PBC molecule with Gaussian03, Im trying to do an NMR calculation on the same molecule. The calculation does not finish, and I get this error message: PBC SCF information not saved. Error termination via Lnk1e... I checked my .chk file, and it was saved, so I dont understand where this error comes from. Thank you very much in advance for your help. Andreea. abalaceanu{=}yahoo.com From owner-chemistry@ccl.net Tue Apr 7 08:03:00 2009 From: "Marius Retegan marius.s.retegan/a\gmail.com" To: CCL Subject: CCL:G: PBC NMR calculation G03 Message-Id: <-39023-090407080138-20107-fzYkB2w7oYhv4v55sza02A[*]server.ccl.net> X-Original-From: Marius Retegan Content-Type: multipart/alternative; boundary=0016e6dbdf4d1cc4cd0466f5c6ee Date: Tue, 7 Apr 2009 14:01:23 +0200 MIME-Version: 1.0 Sent to CCL by: Marius Retegan [marius.s.retegan a gmail.com] --0016e6dbdf4d1cc4cd0466f5c6ee Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hello Andreea, The error message is pretty clear. What are you trying to read from the chk it's probably not there. Maybe you should write that information to the chk in the previous run, and then try reading it or run the second calculation without reading the PBC SCF. This also might help http://www.ccl.net/cca/documents/dyoung/topics-orig/checkpoint.html Marius On Tue, Apr 7, 2009 at 10:53 AM, Andreea B abalaceanu^-^yahoo.com < owner-chemistry##ccl.net> wrote: > > Sent to CCL by: "Andreea B" [abalaceanu*|*yahoo.com] > Dear CCL members, > > After a succesful optimization of a PBC molecule with Gaussian03, Im trying > to do an NMR calculation on the same molecule. The calculation does not > finish, and I get this error message: > > PBC SCF information not saved. Error termination via Lnk1e... > > I checked my .chk file, and it was saved, so I dont understand where this > error comes from. > > Thank you very much in advance for your help. > > Andreea. > > abalaceanu() yahoo.com> > > --0016e6dbdf4d1cc4cd0466f5c6ee Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello Andreea,

The error message is pretty clear. What are you tryin= g to read from the chk it's probably not there.
Maybe you should wri= te that information to the chk in the previous run, and then try reading it= or run the second calculation without reading the PBC SCF.

This also might help http://www.ccl.net/cca/documents/dyoung/topic= s-orig/checkpoint.html

Marius


On Tue, Apr 7, 2009 at 10:53 AM, Andreea B abalaceanu^-^yahoo.com <owner-chemistry##ccl.net> wrote:

Sent to CCL by: "Andreea =A0B" [abalaceanu*|*yahoo.com]
Dear CCL members,

After a succesful optimization of a PBC molecule with Gaussian03, Im trying= to do an NMR calculation on the same molecule. The calculation does not fi= nish, and I get this error message:

PBC SCF information not saved. Error termination via Lnk1e...

I checked my .chk file, and it was saved, so I dont understand where this e= rror comes from.

Thank you very much in advance for your help.

Andreea.

abalaceanu() yahoo.com


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--0016e6dbdf4d1cc4cd0466f5c6ee-- From owner-chemistry@ccl.net Tue Apr 7 09:06:00 2009 From: "Mansour Almatarneh almatarneh*_*yahoo.com" To: CCL Subject: CCL:G: Iodine basis set Message-Id: <-39024-090407045502-28867-qnFGuHQYivgPpzzCA9hPVQ,server.ccl.net> X-Original-From: Mansour Almatarneh Content-Type: multipart/alternative; boundary="0-213796439-1239090883=:37543" Date: Tue, 7 Apr 2009 00:54:43 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Mansour Almatarneh [almatarneh*yahoo.com] --0-213796439-1239090883=:37543 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Good day,=0ATake a look to this site: https://bse.pnl.gov/bse/portal=A0, it= will help you to choose the right one.=0AGood luck,=0AMansour Almatarneh= =0A=0A=0A=0A=0A________________________________=0AFrom: aps1968##googlemail= .com =0ATo: "Almatarneh, Mansour H. " =0ASent: Monday, April 6, 2009 11:07:25 PM=0ASubject: CCL= :G: Iodine basis set=0A=0A=0ASent to CCL by: aps1968/./googlemail.com=0ADea= r colleagues,=0A=0AI want to perform a geometry optimization in Gaussian 03= (HF, B3LYP)=0Aof certain molecules containing=0AIodine, using basis set TZ= VP. It appears that Iodine is not included.=0AWhat can I do?=0ACheers,=0AAn= drzej=0A=0A=0A=0A-=3D This is automatically added to each message by the ma= iling script =3D-=0ATo recover the email address of the author of the messa= ge, please change=0Athe strange characters on the top line to the _ sign. Y= ou can also=0A=0A=0AE-= mail to subscribers: CHEMISTRY _ ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl= .net/cgi-bin/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-= REQUEST _ ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_cc= l_message=0A=0A=0A=A0 =A0 =A0 http://www.ccl.net/che= mistry/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http://www.= ccl.net=0A=0A=0AConferences: http://server.ccl= .net/chemistry/announcements/conferences/=0A=0ASearch Messages: http://www.= ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL = with 5.7.1 error, check:=0A=A0 =A0 =A0=0A= =0A=0A=0A=0A --0-213796439-1239090883=:37543 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable =0A

=0A
=0A
=0AFrom: aps1968##goog= lemail.com <owner-chemistry _ ccl.net>
To: "Almatarneh, Mansour H. " <almatarneh _ yah= oo.com>
Sent: Monday,= April 6, 2009 11:07:25 PM
Subject:= CCL:G: Iodine basis set


Sent to CCL by: aps19= 68/./googlemail.com
Dear colleagues,

I want to perform a geometry= optimization in Gaussian 03 (HF, B3LYP)
of certain molecules containing=
Iodine, using basis set TZVP. It appears that Iodine is not included.What can I do?
Cheers,
Andrzej



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=0A=0A = --0-213796439-1239090883=:37543-- From owner-chemistry@ccl.net Tue Apr 7 09:41:00 2009 From: "Zahid Rashid Z.Rashid,,students.uu.nl" To: CCL Subject: CCL: Computer Program for Enumeration of Kekule Structures. Message-Id: <-39025-090407082826-8586-FJWZI1aTdbEjVGPzaO0pJQ---server.ccl.net> X-Original-From: "Zahid Rashid" Date: Tue, 7 Apr 2009 08:28:22 -0400 Sent to CCL by: "Zahid Rashid" [Z.Rashid[]students.uu.nl] Dear C.C. Researchers, I am looking for a computer program that can automatically generate all possible Kekule structures for a given polycyclic (alternant) aromatic hydrocarbon. If anybody have or know about such a program please let me know. Thanks. Z.Rashid,,students.uu.nl From owner-chemistry@ccl.net Tue Apr 7 10:16:01 2009 From: "aps1968*_*googlemail.com" To: CCL Subject: CCL:G: Iodine basis set Message-Id: <-39026-090407064641-30302-S8amuIXAdzdcqYGF6eavIQ^server.ccl.net> X-Original-From: aps1968^googlemail.com Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 7 Apr 2009 12:46:26 +0200 MIME-Version: 1.0 Sent to CCL by: aps1968,googlemail.com Dear Kavitha and Marcel, thank you for your advices. I have followed them, but I still have got a problem. Maybe I am wrong in details? I open your link, then I click on Iodine, select Def2-TZVP on the left side, select format Gaussian94, get basis set, and I have this: ! Def2-TZVP EMSL Basis Set Exchange Library 4/7/09 3:19 AM ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence ! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005). ! **** I 0 S 5 1.00 5899.5791533 0.24188269271E-03 898.54238765 0.15474041742E-02 200.37237912 0.42836684457E-02 31.418053840 -0.39417936275E-01 15.645987838 0.96086691992 S 2 1.00 11.815741857 0.75961524091 6.4614458287 0.42495501835 etc., so I copy+paste what I have between the lines with **** (including th= em) at the end of my input file. In the method line I have B3LYP Int=3DUltrafine TZVP ExtraBasis so it looks OK. But in the output at the end: Standard basis: TZVP (5D, 7F) Consistency failure in StorEm. Error termination via Lnk1e in... etc Any further comment? Cheers, Andrzej Szymoszek 2009/4/7 Marcel Swart marcel.swart=3Dicrea.es : > > Sent to CCL by: Marcel Swart [marcel.swart(_)icrea.es] > Go to http://bse.pnl.gov/bse > where you can select iodine and see which basis sets are > available for it, and then choose one of them. > > Quoting "aps1968##googlemail.com" : > >> >> Sent to CCL by: aps1968/./googlemail.com >> Dear colleagues, >> >> I want to perform a geometry optimization in Gaussian 03 (HF, B3LYP) >> of certain molecules containing >> Iodine, using basis set TZVP. It appears that Iodine is not included. >> What can I do? >> Cheers, >> Andrzej > > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > dr. Marcel Swart > > ICREA researcher at > Institut de Qu=EDmica Computacional > Universitat de Girona > > Parc Cient=EDfic i Tecnol=F2gic > Edifici Jaume Casademont (despatx A-27) > Pic de Peguera 15 > 17003 Girona > Catalunya (Spain) > > tel > +34-972-183240 > fax > +34-972-183241 > e-mail > marcel.swart:+:icrea.es > marcel.swart:+:udg.edu > web > http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372 > http://iqc.udg.edu/~marcel > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > > > > - This is automatically added to each message by the mailing script -> =A0 =A0> =A0 =A0=A0 =A0 http://www.ccl.net/chemistry/sub_unsub.sht= ml> > Job: http://www.ccl.net/jobsConferences: > http://server.ccl.net/chemistry/announcements/conferences/> =A0 =A0> > > From owner-chemistry@ccl.net Tue Apr 7 11:15:01 2009 From: "Andreas Klamt klamt.:.cosmologic.de" To: CCL Subject: CCL: Computer Program for Enumeration of Kekule Structures. Message-Id: <-39027-090407105615-4432-2MWc9WhrMRRngvTCuTsHKA++server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Tue, 07 Apr 2009 16:56:01 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt],[cosmologic.de] Dear Rashid, indeed our COSMOfrag program does this task as a by product during the preparation of the fragmentation into fragmets from similar structures. But COSMOfrag is not for free. If you just need it for one or a small number of compounds, I can do it for you. Best regards Andreas Zahid Rashid Z.Rashid,,students.uu.nl schrieb: > Sent to CCL by: "Zahid Rashid" [Z.Rashid[]students.uu.nl] > Dear C.C. Researchers, > I am looking for a computer program that can automatically generate all possible Kekule structures for > a given polycyclic (alternant) aromatic hydrocarbon. If anybody have or know about such a program > please let me know. Thanks. > > Z.Rashid(-)students.uu.nl> > > > > -- -------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt[*]cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------- From owner-chemistry@ccl.net Tue Apr 7 11:46:00 2009 From: "Wolf-D. Ihlenfeldt wdi * xemistry.com" To: CCL Subject: CCL: Computer Program for Enumeration of Kekule Structures. Message-Id: <-39028-090407114001-11008-0JCig4MW94ZBbZC5m6SY/g.@.server.ccl.net> X-Original-From: "Wolf-D. Ihlenfeldt" Content-Language: en-us Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 7 Apr 2009 17:39:04 +0200 MIME-Version: 1.0 Sent to CCL by: "Wolf-D. Ihlenfeldt" [wdi ~ xemistry.com] Use the Cactvs toolkit (www.xemistry.com/academic, free for academic = users), property E_KEKULESET. It gives you a symmetry-filtered exhaustive = Kekul=E9 form structure set. There is an extensive manual which will help you to script your specific task. Interactive command line example: cactvs>ens create c1(Cl)c(Cl)cccc1 =20 ens0 cactvs>ens get ens0 E_KEKULESET dataset1 cactvs>dataset ens dataset1 ens1 ens2 cactvs>molfile write "kekuleset.sdf" dataset1 ens1 ens2 There are two Kekul=E9 forms for 1.2-dichlorobenzene, one with a single = and one with a double bond between the substituted carbons. Simple = chlorobenzene would only give you a single structure, because the forms with the = double bond to the left or to the right of the chlorine are topologically equivalent. W. D. Ihlenfeldt Xemistry GmbH wdi*xemistry.com --- xemistry gmbh =96 Gesch=E4ftsf=FChrer/Managing Director: Dr. W. D. = Ihlenfeldt Address: Auf den Stieden 8, D-35094 Lahntal, Germany HR Marburg B4713 : Ust/VAT ID DE215316329 : DUNS 34-400-1719 > -----Original Message----- > From: owner-chemistry+wdi=3D=3Dxemistry.com*ccl.net [mailto:owner- > chemistry+wdi=3D=3Dxemistry.com*ccl.net] On Behalf Of Zahid Rashid > Z.Rashid,,students.uu.nl > Sent: Tuesday, April 07, 2009 2:28 PM > To: Ihlenfeldt, Wolf D > Subject: CCL: Computer Program for Enumeration of Kekule Structures. >=20 >=20 > Sent to CCL by: "Zahid Rashid" [Z.Rashid[]students.uu.nl] > Dear C.C. Researchers, > I am looking for a computer program that can automatically generate = all > possible Kekule structures for > a given polycyclic (alternant) aromatic hydrocarbon. If anybody have = or > know about such a program > please let me know. Thanks. >=20 > Z.Rashid(-)students.uu.nl >=20 >=20 From owner-chemistry@ccl.net Tue Apr 7 13:29:00 2009 From: "N Awasthi neha.awasthi _ gmail.com" To: CCL Subject: CCL:G: G03 Error in (U)CCSD/aug-cc-pVDZ calculation Message-Id: <-39029-090407120441-29830-YwbSwoNz+p7tZK2GBp8YPw.@.server.ccl.net> X-Original-From: "N Awasthi" Date: Tue, 7 Apr 2009 12:04:37 -0400 Sent to CCL by: "N Awasthi" [neha.awasthi++gmail.com] Hello, I always get errors while I try to perform the following CCSD-T calculation with G03. I have already optimized the structure on lower levels of theory. The B3LYP part (1st one) is completed without errors. See the input file below. The .chk file name is correct, and it exists in the dir. Here is the error in the UCCSD part: ==================================================================== NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH INITIALIZATION PASS FileIO operation on non-existent file. FileIO: IOper= 2 IFilNo(1)= -507 Len= 260004 IPos= 0 Q= 6588608 From owner-chemistry@ccl.net Tue Apr 7 16:52:01 2009 From: "mohamed aish mhmdaish-,-yahoo.com" To: CCL Subject: CCL:G: solvation models and surfaces Message-Id: <-39030-090407130406-26098-m/tnUWX/mB+LPLbghNs37g]-[server.ccl.net> X-Original-From: mohamed aish Content-Type: text/plain; charset=us-ascii Date: Tue, 7 Apr 2009 09:03:41 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: mohamed aish [mhmdaish()yahoo.com] I found some difficulty to understand the solvation very will. For example, when should one use vdW, SAS and SES? What is the different between these surfaces and that used in Gaussian like: SCRF=PCM, CPCM, IPCM or IEFPCM. I read a lot about these things but I hope that someone will give me comments to Exposition the solvation modeling. --- On Tue, 4/7/09, Andreas Klamt klamt.:.cosmologic.de wrote: > From: Andreas Klamt klamt.:.cosmologic.de > Subject: CCL: Computer Program for Enumeration of Kekule Structures. > To: "Aish, Mhmd Ahmd " > Date: Tuesday, April 7, 2009, 5:56 PM > Sent to CCL by: Andreas Klamt [klamt],[cosmologic.de] > Dear Rashid, > > indeed our COSMOfrag program does this task as a by product > during the preparation of the fragmentation into fragmets > from similar structures. > But COSMOfrag is not for free. If you just need it for one > or a small number of compounds, I can do it for you. > > Best regards > > Andreas > > > > Zahid Rashid Z.Rashid,,students.uu.nl schrieb: > > Sent to CCL by: "Zahid Rashid" > [Z.Rashid[]students.uu.nl] > > Dear C.C. Researchers, > > I am looking for a computer program that can > automatically generate all possible Kekule structures for a > given polycyclic (alternant) aromatic hydrocarbon. If > anybody have or know about such a program please let me > know. Thanks. > > Z.Rashid(-)students.uu.nl> > > > > > > > > > > > -- > -------------------------------------------------------------------------- > Dr. habil. Andreas Klamt > COSMOlogic GmbH&CoKG > Burscheider Str. 515 > 51381 Leverkusen, Germany > > Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 > e-mail: klamt+/-cosmologic.de > web: www.cosmologic.de > -------------------------------------------------------------------------- > COSMOlogic > Your Competent Partner for > Computational Chemistry and Fluid Thermodynamics > -------------------------------------------------------------------------- > > > > -= This is automatically added to each message by the > mailing script =- > To recover the email address of the author of the message, > please change > the strange characters on the top line to the ~ sign. You > can alsoConferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: > http://www.ccl.net/chemistry/searchccl/index.shtml From owner-chemistry@ccl.net Tue Apr 7 17:35:00 2009 From: "Herbert Fruchtl herbert.fruchtl%a%st-andrews.ac.uk" To: CCL Subject: CCL:G: G03 Error in (U)CCSD/aug-cc-pVDZ calculation Message-Id: <-39031-090407172608-25176-L5xcZBonfti5evY+donZVQ++server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 7 Apr 2009 22:25:34 +0100 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl++st-andrews.ac.uk] It might be the old problem that for a numerical optimization the geometry must be specified as a symbolic Z-matrix (i.e. with variables). HTH, Herbert Quoting "N Awasthi neha.awasthi _ gmail.com" : > > Sent to CCL by: "N Awasthi" [neha.awasthi++gmail.com] > Hello, > > I always get errors while I try to perform the following CCSD-T calculation > with G03. I have already optimized the structure on lower levels of theory. > The B3LYP part (1st one) is completed without errors. See the input file > below. The .chk file name is correct, and it exists in the dir. > > Here is the error in the UCCSD part: > ==================================================================== > NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- > NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH > INITIALIZATION PASS > FileIO operation on non-existent file. > FileIO: IOper= 2 IFilNo(1)= -507 Len= 260004 IPos= 0 Q= > 6588608> > > -- Herbert Fruchtl EaStCHEM Fellow School of Chemistry University of St Andrews ------------------------------------------------------------------ University of St Andrews Webmail: https://webmail.st-andrews.ac.uk